1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile

C13H15BrN2 — CID 117003373

IUPAC1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile
SMILESCc1cc(Br)ccc1N1CCC(C#N)CC1
InChIInChI=1S/C13H15BrN2/c1-10-8-12(14)2-3-13(10)16-6-4-11(9-15)5-7-16/h2-3,8,11H,4-7H2,1H3
InChIKeyGNBKITLFYADKKZ-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.50
Rot. Bonds1

About 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile

1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile (PubChem CID 117003373) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile
PubChem CID117003373
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile
SMILESCc1cc(Br)ccc1N1CCC(C#N)CC1
InChIInChI=1S/C13H15BrN2/c1-10-8-12(14)2-3-13(10)16-6-4-11(9-15)5-7-16/h2-3,8,11H,4-7H2,1H3
InChIKeyGNBKITLFYADKKZ-UHFFFAOYSA-N
XLogP3.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile?
The IUPAC name of 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile (CID 117003373) is 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile is Cc1cc(Br)ccc1N1CCC(C#N)CC1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile?
The InChIKey is GNBKITLFYADKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-10-8-12(14)2-3-13(10)16-6-4-11(9-15)5-7-16/h2-3,8,11H,4-7H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile?
1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)piperidine-4-carbonitrile is sourced from PubChem (CID 117003373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).